2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C42H49F3N8O5S — CID 154955880

About 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 154955880) has the molecular formula C42H49F3N8O5S and a molecular weight of 834.97 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 154955880
• Molecular Formula: C42H49F3N8O5S
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.35
• IUPAC Name: 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: C=C/C(=C\C(CC)=C(/C)OCCN1CCN(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)[C@@H](C)C1)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C42H49F3N8O5S/c1-7-28(20-32(8-2)53-40(59)52(39(57)41(53,5)6)33-13-12-29(23-46)34(22-33)42(43,44)45)27(4)58-19-18-50-16-17-51(26(3)24-50)25-37(55)48-31-11-9-10-30(21-31)47-35-14-15-36(54)49-38(35)56/h8-13,20-22,26,35,47H,2,7,14-19,24-25H2,1,3-6H3,(H,48,55)(H,49,54,56)/b28-27+,32-20+/t26-,35?/m0/s1
• InChIKey: OITGYGODYNYTED-JBQUXVTQSA-N
• XLogP: 5.92
• TPSA: 150.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 154955880) is 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is C=C/C(=C\C(CC)=C(/C)OCCN1CCN(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)[C@@H](C)C1)N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is OITGYGODYNYTED-JBQUXVTQSA-N. The full InChI is InChI=1S/C42H49F3N8O5S/c1-7-28(20-32(8-2)53-40(59)52(39(57)41(53,5)6)33-13-12-29(23-46)34(22-33)42(43,44)45)27(4)58-19-18-50-16-17-51(26(3)24-50)25-37(55)48-31-11-9-10-30(21-31)47-35-14-15-36(54)49-38(35)56/h8-13,20-22,26,35,47H,2,7,14-19,24-25H2,1,3-6H3,(H,48,55)(H,49,54,56)/b28-27+,32-20+/t26-,35?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 834.97 g/mol, XLogP of 5.92, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[(2E,4E)-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-ethylhepta-2,4,6-trien-2-yl]oxyethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 154955880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).